General Information of the Compound
| Compound ID |
CP0218600
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| Compound Name |
1-[[4-[4-[(1R)-1-[(2S)-2-methylpyrrolidin-1-yl]-4-phenoxybutyl]phenyl]phenyl]methyl]piperidine
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| Structure |
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| Formula |
C33H42N2O
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| Molecular Weight |
482.712
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| Canonical SMILES |
C[C@H]1CCCN1[C@H](CCCOc1ccccc1)c1ccc(cc1)-c1ccc(CN2CCCCC2)cc1
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| InChI |
InChI=1S/C33H42N2O/c1-27-10-8-24-35(27)33(13-9-25-36-32-11-4-2-5-12-32)31-20-18-30(19-21-31)29-16-14-28(15-17-29)26-34-22-6-3-7-23-34/h2,4-5,11-12,14-21,27,33H,3,6-10,13,22-26H2,1H3/t27-,33+/m0/s1
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| InChIKey |
PLKSVUKNEAADDN-VCTRWQRLSA-N
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| Physicochemical Property |
"RO5" indicates the cutoff set by lipinski's rule of five: (1) Molecular weight less than 500 Dalton; (2) xlogp less than 5; (3) No more than 5 hbonddonor (Hydrogen Bond Donor Count); (4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count); (5) No more than 10 rotbonds (Rotatable Bond Count). Show/Hide
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Map of Molecular Bioactivity Related to the Compound
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Map of Molecular Bioactivity Related to the Compound Compound Cell Line Protein Bioactivity Value: <= 0.1 μM > 0.1 μM and <= 10 μM > 10 μM Imprecise Activity |
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Table of Molecular Bioactivities Related to the Compound
Protein ID: PT01194, Histamine H3 receptor
Protein ID: PT01711, Histamine H4 receptor